[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 3-methylbenzoate

Systemtic Name: [3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 3-methylbenzoate Openeye Name: [3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 3-methylbenzoate CAS Name: 3-methylbenzoic acid [3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate Traditional Name: 3-methylbenzoic acid [3-[(E)-2-cyano-3-keto-3-(piperonylamino)prop-1-enyl]phenyl] ester Formula: C26H20N2O5 MolecularWeight: 440.4474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)OC2=CC=CC(=C2)C=C(C#N)C(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OC2=CC=CC(=C2)/C=C(\C#N)/C(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C26H20N2O5/c1-17-4-2-6-20(10-17)26(30)33-22-7-3-5-18(12-22)11-21(14-27)25(29)28-15-19-8-9-23-24(13-19)32-16-31-23/h2-13H,15-16H2,1H3,(H,28,29)/b21-11+